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NCID-ZINC05664792

 MMsINC code: MMs02485373
Type: Neutral
Formula: C10H21NO
SMILES:   OCC(N1CCCCCC1C)C
InChI:   InChI=1/C10H21NO/c1-9-6-4-3-5-7-11(9)10(2)8-12/h9-10,12H,3-8H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -0.89623  SlogP: 1.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243929  Sterimol/B1: 2.3037  Sterimol/B2: 3.15638  Sterimol/B3: 3.61221
  Sterimol/B4: 6.51906  Sterimol/L: 10.2153 
 
 Surface and Volume Properties
  Accessible surface: 374.501  Positive charged surface: 305.639  Negative charged surface: 68.8616  Volume: 190.875
  Hydrophobic surface: 305.099  Hydrophilic surface: 69.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02485374
NCID-ZINC05664792